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ASINEX-ZINC00876714

 MMsINC code: MMs00204039
Type: Neutral
Formula: C23H19N3O5
SMILES:   O\1c2cc(O)ccc2C=C(C(=O)Nc2ncccc2)/C/1=N/c1cc(OC)ccc1OC
InChI:   InChI=1/C23H19N3O5/c1-29-16-8-9-19(30-2)18(13-16)25-23-17(22(28)26-21-5-3-4-10-24-21)11-14-6-7-15(27)12-20(14)31-23/h3-13,27H,1-2H3,(H,24,26,28)/b25-23-

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=118.896 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 417.421 g/mol  logS: -5.48758  SlogP: 3.9491  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.167352  Sterimol/B1: 2.45595  Sterimol/B2: 2.46703  Sterimol/B3: 8.05601
  Sterimol/B4: 11.0031  Sterimol/L: 15.9431 
 
 Surface and Volume Properties
  Accessible surface: 698.194  Positive charged surface: 481.616  Negative charged surface: 216.578  Volume: 380.625
  Hydrophobic surface: 571.575  Hydrophilic surface: 126.619
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 6  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.